ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | AMoRE | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.31→68.2 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.919 / SU B: 13.077 / SU ML: 0.166 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.279 / ESU R Free: 0.229 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25433 | 682 | 5 % | RANDOM |
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Rwork | 0.20098 | - | - | - |
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obs | 0.2035 | 13059 | 97.87 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 44.708 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 2.08 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 2.08 Å2 | 0 Å2 |
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3- | - | - | -4.16 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.31→68.2 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1824 | 0 | 24 | 46 | 1894 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.027 | 0.021 | 1890 | X-RAY DIFFRACTION | r_angle_refined_deg2.258 | 1.977 | 2564 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.638 | 5 | 226 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.404 | 22.903 | 93 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.252 | 15 | 324 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg19.064 | 15 | 21 | X-RAY DIFFRACTION | r_chiral_restr0.137 | 0.2 | 276 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 1445 | X-RAY DIFFRACTION | r_nbd_refined0.217 | 0.2 | 841 | X-RAY DIFFRACTION | r_nbtor_refined0.312 | 0.2 | 1273 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.168 | 0.2 | 85 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.141 | 0.2 | 28 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.18 | 0.2 | 5 | X-RAY DIFFRACTION | r_mcbond_it1.19 | 1.5 | 1193 | X-RAY DIFFRACTION | r_mcangle_it1.855 | 2 | 1820 | X-RAY DIFFRACTION | r_scbond_it3.243 | 3 | 840 | X-RAY DIFFRACTION | r_scangle_it4.753 | 4.5 | 744 | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.308→2.368 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.275 | 42 | - |
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Rwork | 0.227 | 896 | - |
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obs | - | - | 91.87 % |
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精密化 TLS | 手法: refined / Origin x: 66.962 Å / Origin y: 57.6773 Å / Origin z: 18.0742 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.005 Å2 | -0.0609 Å2 | 0.0553 Å2 | - | -0.1912 Å2 | -0.0206 Å2 | - | - | -0.1151 Å2 |
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L | 1.6583 °2 | -1.0748 °2 | -0.8651 °2 | - | 3.1512 °2 | 0.6179 °2 | - | - | 1.6541 °2 |
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S | 0.1167 Å ° | 0.1728 Å ° | 0.0822 Å ° | -0.3519 Å ° | -0.002 Å ° | -0.2966 Å ° | 0.0658 Å ° | -0.2005 Å ° | -0.1147 Å ° |
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